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ENAMINE-ZINC02271534

 MMsINC code: MMs01249093
Type: Neutral
Formula: C24H28N5O3S+
SMILES:   S(=O)(=O)(c1c2nc3c(nc2n(CCC[NH+]2CCOCC2)c1N)cccc3)c1ccc(cc1)
C
InChI:   InChI=1/C24H27N5O3S/c1-17-7-9-18(10-8-17)33(30,31)22-21-24(27-20-6-3-2-5-19(20)26-21)29(23(22)25)12-4-11-28-13-15-32-16-14-28/h2-3,5-10H,4,11-16,25H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.586 g/mol  logS: -5.38377  SlogP: 1.87952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593373  Sterimol/B1: 2.56906  Sterimol/B2: 3.8442  Sterimol/B3: 5.85253
  Sterimol/B4: 9.08507  Sterimol/L: 20.0837 
 
 Surface and Volume Properties
  Accessible surface: 745.729  Positive charged surface: 510.004  Negative charged surface: 235.725  Volume: 436.125
  Hydrophobic surface: 591.232  Hydrophilic surface: 154.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01249094
ENAMINE-ZINC02271534